MMsINC Database Search


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MMsINC code: MMs02626541

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O=C1N(c2cc(N)cnc2N(c2ncccc12)CC)C

InChI:

InChI=1/C14H15N5O/c1-3-19-12-10(5-4-6-16-12)14(20)18(2)11-7-9(15)8-17-13(11)19/h4-8H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.804 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -1.50898	SlogP: 1.8068	Reactive groups: 0

Topological Properties
Globularity: 0.371045	Sterimol/B1: 2.20044	Sterimol/B2: 2.82753	Sterimol/B3: 6.03728
Sterimol/B4: 6.41755	Sterimol/L: 12.4089

Surface and Volume Properties
Accessible surface: 469.967	Positive charged surface: 352.481	Negative charged surface: 117.486	Volume: 253.75
Hydrophobic surface: 330.97	Hydrophilic surface: 138.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.