MMsINC Database Search


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MMsINC code: MMs00324873

Type: Neutral
Formula: C₁₄H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CCC)C)C

InChI:

InChI=1/C14H19N5O2/c1-6-7-18-8(2)9(3)19-10-11(15-13(18)19)16(4)14(21)17(5)12(10)20/h6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6123 kcal/mol

Physical Properties
Molecular Weight: 289.339 g/mol	logS: -2.54694	SlogP: 1.9633	Reactive groups: 0

Topological Properties
Globularity: 0.0403179	Sterimol/B1: 2.45208	Sterimol/B2: 3.07638	Sterimol/B3: 3.35122
Sterimol/B4: 7.55076	Sterimol/L: 14.3993

Surface and Volume Properties
Accessible surface: 518.827	Positive charged surface: 390.966	Negative charged surface: 127.861	Volume: 274.875
Hydrophobic surface: 393.47	Hydrophilic surface: 125.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.