MMsINC Database Search


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MMsINC code: MMs01004652

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(CCCC)C(=O)Nc2nc3cc(NC(=O)CC)c(cc3nc12)C

InChI:

InChI=1/C18H21N5O3/c1-4-6-7-23-17(25)15-16(22-18(23)26)21-13-9-11(19-14(24)5-2)10(3)8-12(13)20-15/h8-9H,4-7H2,1-3H3,(H,19,24)(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9037 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.21118	SlogP: 3.07452	Reactive groups: 0

Topological Properties
Globularity: 0.0231887	Sterimol/B1: 2.19456	Sterimol/B2: 4.49073	Sterimol/B3: 4.82677
Sterimol/B4: 5.02076	Sterimol/L: 20.4696

Surface and Volume Properties
Accessible surface: 632.141	Positive charged surface: 424.001	Negative charged surface: 208.139	Volume: 327.375
Hydrophobic surface: 391.588	Hydrophilic surface: 240.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.