MMsINC Database Search


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MMsINC code: MMs00122915

Type: Neutral
Formula: C₁₄H₂₁N₅O₃

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C

InChI:

InChI=1/C14H21N5O3/c1-9(2)19-10-11(16(3)14(21)17(4)12(10)20)15-13(19)18-5-7-22-8-6-18/h9H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5109 kcal/mol

Physical Properties
Molecular Weight: 307.354 g/mol	logS: -2.16338	SlogP: 1.0379	Reactive groups: 0

Topological Properties
Globularity: 0.127899	Sterimol/B1: 2.37325	Sterimol/B2: 2.55342	Sterimol/B3: 4.87481
Sterimol/B4: 8.28095	Sterimol/L: 13.8714

Surface and Volume Properties
Accessible surface: 521.671	Positive charged surface: 435.005	Negative charged surface: 86.6661	Volume: 290.25
Hydrophobic surface: 392.545	Hydrophilic surface: 129.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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.