MMsINC Database Search


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MMsINC code: MMs00109573

Type: Neutral
Formula: C₁₄H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCCC(C)C)C

InChI:

InChI=1/C14H21N5O3/c1-9(2)5-6-15-10(20)7-19-8-16-12-11(19)13(21)18(4)14(22)17(12)3/h8-9H,5-7H2,1-4H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.53956 kcal/mol

Physical Properties
Molecular Weight: 307.354 g/mol	logS: -2.42032	SlogP: 0.9536	Reactive groups: 0

Topological Properties
Globularity: 0.0560518	Sterimol/B1: 3.54702	Sterimol/B2: 3.86251	Sterimol/B3: 4.9772
Sterimol/B4: 5.20496	Sterimol/L: 17.2606

Surface and Volume Properties
Accessible surface: 564.653	Positive charged surface: 446.755	Negative charged surface: 117.898	Volume: 292.125
Hydrophobic surface: 397.251	Hydrophilic surface: 167.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.